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EquilibriumCrystalStructure_A15B19_hP68_176_h2i_efh2i_MoSe__TE_351319834357_002

Title
A single sentence description.
Equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i v002
Description Computes the equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a, z1, z2, x3, y3, x4, y4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8. The initial guess for these parameters is:
9.6413, 2.0650224, 0.16173114, 0.5310351, 0.51206116, 0.34496871, 0.69292829, 0.65813701, 0.17017989, 0.14925321, 0.059922667, 0.18370945, 0.68684026, 0.63340868, 0.035513859, 0.32812074, 0.047684604, 0.0017709189, 0.37367209, 0.64412995, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Mo15Se19_ICSD_69004/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:f4c379cc48c308a2
Species
The supported atomic species.
Mo, Se
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor I Nikiforov
Maintainer I Nikiforov
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2024
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002

[2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_351319834357_002

[3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_351319834357_002
Extended KIM ID
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EquilibriumCrystalStructure_A15B19_hP68_176_h2i_efh2i_MoSe__TE_351319834357_002
Citable Link https://openkim.org/cite/TE_351319834357_002
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_002
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
ase
Programming Language(s)
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100.00% Python
Previous Version EquilibriumCrystalStructure_A15B19_hP68_176_h2i_efh2i_MoSe__TE_351319834357_001


LJ__MD_414112407348_003
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Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
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Tersoff_LAMMPS__MD_077075034781_005
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 view 531393


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